def calculator():
# Obviously this calculator should be adapted
return SJM(
poissonsolver={'dipolelayer': 'xy'},
gpts=(48, 32, 168),
kpts=(4, 6, 1),
xc='PBE',
spinpol=False,
potential=potential,
occupations=FermiDirac(0.1),
maxiter=400,
cavity=EffectivePotentialCavity(
effective_potential=SJMPower12Potential(atomic_radii,
u0,
H2O_layer=True),
temperature=T,
surface_calculator=GradientSurface()),
dielectric=LinearDielectric(epsinf=epsinf),
interactions=[SurfaceInteraction(surface_tension=gamma)],
)
calc.set(xc=beef)
solvent.calc = calc
E_sv = solvent.get_potential_energy() #BEEF best fit energy
ense = BEEFEnsemble(calc)
dE_sv = ense.get_ensemble_energies(
) #N=2000 non-self-consist calculation to generate uncertainty spread
#Perform solvent-only (solvated phase) calculation
scalc = SolvationGPAW(xc=xc,
gpts=h2gpts(h, solvent.get_cell(), idiv=16),
cavity=EffectivePotentialCavity(
effective_potential=Power12Potential(
atomic_radii, u0),
temperature=T,
surface_calculator=GradientSurface()),
dielectric=LinearDielectric(epsinf=epsinf),
interactions=[SurfaceInteraction(surface_tension=gamma)])
solvent.calc = scalc
solvent.get_potential_energy()
scalc.set(xc=beef)
solvent.calc = scalc
E_sv_sol = solvent.get_potential_energy()
ense = BEEFEnsemble(scalc)
dE_sv_sol = ense.get_ensemble_energies()
'''
#Perform single-ion (gas phase) calculation
ion = Atoms(sym)
calc.set(xc=xc,charge = charge)
ion.calc = calc
ion.set_cell(cell)
if not SKIP_REF_CALC:
atoms.calc = GPAW(xc='LDA', h=h, convergence=convergence)
Eref = atoms.get_potential_energy()
print(Eref)
Fref = atoms.get_forces()
print(Fref)
else:
# setups: 0.9.11271, same settings as above
Eref = -11.9879852185
Fref = np.array(
[[1.77087917e-12, -2.38046360e-12, -6.05015925e+00],
[7.91317656e-14, 1.61479184e+00, 6.87595580e-02],
[2.62581472e-13, -1.61479184e+00, 6.87595580e-02]])
atoms.calc = SolvationGPAW(
xc='LDA', h=h, convergence=convergence,
cavity=EffectivePotentialCavity(
effective_potential=Power12Potential(atomic_radii=atomic_radii, u0=u0),
temperature=T
),
dielectric=LinearDielectric(epsinf=1.0),
)
Etest = atoms.get_potential_energy()
Eeltest = atoms.calc.get_electrostatic_energy()
Ftest = atoms.get_forces()
equal(Etest, Eref, energy_eps * atoms.calc.get_number_of_electrons())
equal(Ftest, Fref, forces_eps)
equal(Eeltest, Etest)